Simultaneous spatial and temporal coarse-graining: From atomistic models to continuum elastodynamics
Sign Up to like & getrecommendations! Published in 2019 at "Journal of the Mechanics and Physics of Solids"
DOI: 10.1016/j.jmps.2019.05.004
Abstract: Abstract This paper aims at providing a new angle to the classical thermodynamic description of the elastodynamics of solids at finite temperature via the simultaneous spatio-temporal coarse-graining of the atomistic Hamiltonian equations of motion. First,… read more here.
Keywords: coarse graining; description; graining atomistic; spatial temporal ... See more keywords
Bottom-up Coarse-Graining: Principles and Perspectives
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00643
Abstract: Large-scale computational molecular models provide scientists a means to investigate the effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship between variations on the molecular scale and macroscopic observable properties facilitates an understanding… read more here.
Keywords: system; coarse graining; behavior; bottom coarse ... See more keywords
The Theory of Ultra-Coarse-Graining. 3. Coarse-Grained Sites with Rapid Local Equilibrium of Internal States.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.6b01081
Abstract: When viewed through a coarse-grained lens, important molecular and biophysical systems can appear to undergo discrete, switch-like state changes in addition to more continuous configurational motions. One of our recent papers described a theory for… read more here.
Keywords: coarse graining; ultra coarse; grained sites; equilibrium ... See more keywords
Energy Renormalization Method for the Coarse-Graining of Polymer Viscoelasticity.
Sign Up to like & getrecommendations! Published in 2018 at "Macromolecules"
DOI: 10.1021/acs.macromol.7b02560
Abstract: Developing temperature transferable coarse-grained (CG) models is essential for the computational prediction of polymeric glass-forming (GF) material behavior, but their dynamics are often greatly altered from those of all-atom (AA) models mainly because of the… read more here.
Keywords: coarse graining; polymer viscoelasticity; energy renormalization; coarse ... See more keywords
Slicing and Dicing: Optimal Coarse-Grained Representation to Preserve Molecular Kinetics
Sign Up to like & getrecommendations! Published in 2023 at "ACS Central Science"
DOI: 10.1021/acscentsci.2c01200
Abstract: The aim of molecular coarse-graining approaches is to recover relevant physical properties of the molecular system via a lower-resolution model that can be more efficiently simulated. Ideally, the lower resolution still accounts for the degrees… read more here.
Keywords: dicing optimal; coarse graining; degrees freedom; slicing dicing ... See more keywords
Coarse-Grained Water Model Development for Accurate Dynamics and Structure Prediction
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c03857
Abstract: Several coarse-graining (CG) methods have been combined to develop a CG model of water capable of the accurate prediction of structure and dynamics properties. The multiscale coarse-graining (MS-CG) method based on force matching and the… read more here.
Keywords: coarse graining; structure; water; prediction ... See more keywords
Coarse graining and adsorption in bottlebrush-colloid mixtures.
Sign Up to like & getrecommendations! Published in 2021 at "Soft matter"
DOI: 10.1039/d1sm00141h
Abstract: We study the adsorption properties in bottlebrush/colloid binary mixtures by combining scaling theories, theoretical predictions, self-consistent field computations (SCFC), and molecular dynamics simulations. In particular, we focus on adsorption in the case in which an… read more here.
Keywords: coarse graining; adsorption; adsorption bottlebrush; bottlebrush colloid ... See more keywords
On the relevance of symbolizing heart rate variability by means of a percentile-based coarse graining approach.
Sign Up to like & getrecommendations! Published in 2018 at "Physiological measurement"
DOI: 10.1088/1361-6579/aae302
Abstract: OBJECTIVE Symbolic transformations of the cardiac interbeat interval series yield a coarse-grained description of the dynamical information of the underlying system and complement standard measures of heart rate variability. The most commonly utilized coarse graining… read more here.
Keywords: coarse graining; coarse; rate; heart rate ... See more keywords
Coarse-graining holographic states: A semiclassical flow in general spacetimes
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review D"
DOI: 10.1103/physrevd.102.086001
Abstract: © 2020 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the "https://creativecommons.org/licenses/by/4.0/"Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to… read more here.
Keywords: coarse graining; flow general; graining holographic; holographic states ... See more keywords
Local energy transfer and dissipation in incompressible Hall magnetohydrodynamic turbulence: The coarse-graining approach.
Sign Up to like & getrecommendations! Published in 2022 at "Physical review. E"
DOI: 10.1103/physreve.106.035202
Abstract: We derive the coarse-graining (CG) equations of incompressible Hall magnetohydrodynamic (HMHD) turbulence to investigate the local (in space) energy transfer rate as a function of the filtering scale ℓ. First, the CG equations are space averaged to… read more here.
Keywords: dissipation; rate; energy transfer; coarse graining ... See more keywords
Star polymers as unit cells for coarse-graining cross-linked networks.
Sign Up to like & getrecommendations! Published in 2018 at "Physical Review E"
DOI: 10.1103/physreve.97.032504
Abstract: Reducing the complexity of cross-linked polymer networks by preserving their main macroscale properties is key to understanding them, and a crucial issue is to relate individual properties of the polymer constituents to those of the… read more here.
Keywords: polymers unit; cross linked; star polymers; coarse graining ... See more keywords